edeprince3 / v2rdm_casscfLinks
A variational 2-RDM-driven CASSCF plugin to Psi4
☆11Updated 4 years ago
Alternatives and similar repositories for v2rdm_casscf
Users that are interested in v2rdm_casscf are comparing it to the libraries listed below
Sorting:
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- MRH's research code☆25Updated last week
- SOC integrals generator with atomic mean field approximation☆10Updated last month
- Pythonic electronic structure theory.☆18Updated last month
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated 2 weeks ago
- ☆13Updated 2 weeks ago
- Set of tools for trexio files☆19Updated this week
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- GMTKN test sets in python☆11Updated 3 years ago
- adcc: Seamlessly connect your program to ADC☆36Updated last week
- QMC=Chem version 2☆19Updated 2 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 3 months ago
- An open source program for the description of metastable electronic states in molecules.☆22Updated 2 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated last year
- Correlation consistent Gaussian basis sets for solids☆23Updated last month
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- Hartree-Fock Python☆18Updated 2 years ago
- Library for local orbital scaling correction (LOSC).☆16Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆27Updated this week
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated 10 months ago
- Cornell-Holland Ab-initio Materials Package☆16Updated 11 months ago
- optking: A molecular geometry optimization program☆23Updated 4 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆17Updated 4 months ago